GENERAL INFO
| Title: | /Propyl_B3LYP 12_V_IV_5_OCH3_10_HOCH3_2_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330313 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C36H86FO17V5 |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -1 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O14 | 1.987627 |
| V1 | O6 | 1.568082 |
| V1 | O12 | 1.995241 |
| V1 | O11 | 1.989646 |
| V1 | O20 | 1.979508 |
| V2 | O7 | 1.573441 |
| V2 | O14 | 2.017412 |
| V2 | O15 | 1.983261 |
| V2 | O12 | 1.967277 |
| V2 | O17 | 1.947535 |
| V3 | O121 | 1.841183 |
| V3 | O18 | 2.026772 |
| V3 | O8 | 1.580598 |
| V3 | O122 | 2.052155 |
| V3 | O16 | 2.020475 |
| V4 | O9 | 1.581114 |
| V4 | O17 | 2.002453 |
| V4 | O13 | 2.081886 |
| V4 | O19 | 1.854071 |
| V4 | O15 | 2.004673 |
| V5 | O16 | 1.983383 |
| V5 | O10 | 1.573879 |
| V5 | O11 | 2.021229 |
| V5 | O20 | 1.956425 |
| V5 | O18 | 1.949932 |
| O11 | C71 | 1.409441 |
| O12 | C81 | 1.408433 |
| O13 | H143 | 1.029320 |
| O13 | C51 | 1.417282 |
| O14 | C41 | 1.417731 |
| O15 | C91 | 1.410299 |
| O16 | C61 | 1.412504 |
| O17 | C31 | 1.419997 |
| O18 | C111 | 1.410364 |
| O19 | C101 | 1.384190 |
| O20 | C21 | 1.418394 |
| C21 | H23 | 1.090462 |
| C21 | H24 | 1.092735 |
| C21 | C22 | 1.515045 |
| C22 | C25 | 1.518780 |
| C22 | H27 | 1.096276 |
| C22 | H26 | 1.095058 |
| C25 | H30 | 1.092059 |
| C25 | H28 | 1.092489 |
| C25 | H29 | 1.093101 |
| C31 | C32 | 1.514158 |
| C31 | H33 | 1.093372 |
| C31 | H34 | 1.092227 |
| C32 | C35 | 1.518638 |
| C32 | H36 | 1.093257 |
| C32 | H37 | 1.095932 |
| C35 | H40 | 1.092616 |
| C35 | H39 | 1.092224 |
| C35 | H38 | 1.094299 |
| C41 | H44 | 1.095746 |
| C41 | H43 | 1.094901 |
| C41 | C42 | 1.514029 |
| C42 | H46 | 1.092995 |
| C42 | C45 | 1.519262 |
| C42 | H47 | 1.092564 |
| C45 | H49 | 1.094029 |
| C45 | H48 | 1.092157 |
| C45 | H50 | 1.094641 |
| C51 | H53 | 1.092918 |
| C51 | H54 | 1.097435 |
| C51 | C52 | 1.516570 |
| C52 | H56 | 1.097151 |
| C52 | H57 | 1.093003 |
| C52 | C55 | 1.518277 |
| C55 | H60 | 1.093072 |
| C55 | H59 | 1.094252 |
| C55 | H58 | 1.090590 |
| C61 | C62 | 1.515991 |
| C61 | H63 | 1.096859 |
| C61 | H64 | 1.098002 |
| C62 | H67 | 1.097125 |
| C62 | C65 | 1.518222 |
| C62 | H66 | 1.093880 |
| C65 | H70 | 1.091348 |
| C65 | H69 | 1.095028 |
| C65 | H68 | 1.093305 |
| C71 | C72 | 1.517679 |
| C71 | H73 | 1.097986 |
| C71 | H74 | 1.097393 |
| C72 | H77 | 1.094695 |
| C72 | C75 | 1.518334 |
| C72 | H76 | 1.097016 |
| C75 | H79 | 1.089730 |
| C75 | H78 | 1.092776 |
| C75 | H80 | 1.092452 |
| C81 | H84 | 1.091721 |
| C81 | H83 | 1.094302 |
| C81 | C82 | 1.513573 |
| C82 | H87 | 1.094895 |
| C82 | C85 | 1.518068 |
| C82 | H86 | 1.095093 |
| C85 | H89 | 1.094204 |
| C85 | H90 | 1.094094 |
| C85 | H88 | 1.091964 |
| C91 | H93 | 1.098051 |
| C91 | H94 | 1.097756 |
| C91 | C92 | 1.516779 |
| C92 | H97 | 1.092926 |
| C92 | H96 | 1.097416 |
| C92 | C95 | 1.517569 |
| C95 | H100 | 1.089972 |
| C95 | H98 | 1.093046 |
| C95 | H99 | 1.092941 |
| C101 | H104 | 1.101509 |
| C101 | H103 | 1.103151 |
| C101 | C102 | 1.524275 |
| C102 | H106 | 1.095421 |
| C102 | C105 | 1.514951 |
| C102 | H107 | 1.097799 |
| C105 | H110 | 1.089970 |
| C105 | H109 | 1.090085 |
| C105 | H108 | 1.085710 |
| C111 | C112 | 1.516159 |
| C111 | H114 | 1.093235 |
| C111 | H113 | 1.095258 |
| C112 | H116 | 1.095216 |
| C112 | H117 | 1.096503 |
| C112 | C115 | 1.518488 |
| C115 | H120 | 1.094638 |
| C115 | H118 | 1.091044 |
| C115 | H119 | 1.092606 |
| O121 | C133 | 1.389149 |
| O122 | C123 | 1.417854 |
| O122 | H144 | 1.045961 |
| C123 | C124 | 1.515861 |
| C123 | H126 | 1.096963 |
| C123 | H125 | 1.093788 |
| C124 | H129 | 1.096661 |
| C124 | H128 | 1.094615 |
| C124 | C127 | 1.518799 |
| C127 | H132 | 1.093018 |
| C127 | H131 | 1.090383 |
| C127 | H130 | 1.093141 |
| C133 | H135 | 1.104139 |
| C133 | C134 | 1.519193 |
| C133 | H136 | 1.097134 |
| C134 | H138 | 1.095804 |
| C134 | C137 | 1.518222 |
| C134 | H139 | 1.092899 |
| C137 | H141 | 1.093565 |
| C137 | H142 | 1.094849 |
| C137 | H140 | 1.093175 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2436.09 |
| volume | 8036.99 |
| SCREENING CHARGE: | |
| cosmo | 0.930819 |
| correction | 0.067372 |
| total | 0.998190 |
| ENERGIES [a.u.]: | |
| Total energy | -7522.7819356281379 |
| Total energy + OC corr. | -7522.7856468830 |
| Dielectric energy | -0.0565904889 |
| Diel. energy + OC corr. | -0.0603017438 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.299011 | 0.109144 | -0.189867 |
| y | 16.619391 | -17.652752 | -1.033361 |
| z | 26.954468 | -28.228733 | -1.274266 |
| μ [Debye] | 4.1978 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 19864.256868 | -20258.876728 | -394.619860 |
| yy | 14813.401968 | -15168.834648 | -355.432679 |
| zz | 8444.227906 | -8756.145873 | -311.917967 |
| xy | -141.180639 | 131.951163 | -9.229476 |
| xz | -775.438858 | 774.151491 | -1.287366 |
| yz | 351.738660 | -351.741278 | -0.002618 |
| 1/3 trace | -353.990169 |
| Anisotropy | 73.450023 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 284 |
| Occupied orbitals beta | 279 |
| Secondary orbitals alpha | 2131 |
| Secondary orbitals beta | 2136 |
| Number of basis functions | 2415 |
Final results
| Total energy b3-lyp | -7522.781935628 | Eh |
| D3 Dispersion correction | -0.298049084 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.796 | (expected value: 8.750) |
Report data
This HTML file
